Compound Detail
CHEMBL1086271
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O=C1CC2(CCS(=O)(=O)CC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL1086271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XURGCSXOVSOUHR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
5.64
ALogP
5
HBA
0
HBD
73.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to human CB1 receptor | 20483606 |
| Cannabinoid receptor 2 | IC50 | = | 4100.0 | nM | 5.39 | Binding affinity to human CB2 receptor | 20483606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Cannabinoid receptor 1 | 1 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine